Specklit App - render high quality attractive molecular structures

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1

Hey all :hugs:

Here’s a demo app for embedding Speck molecular structures to Streamlit.

speck
speck800×700 110 KB

:balloon: Try the app here.
:scroll: Here’s the link to the GitHub repo.
:bird: Link to the tweet, for a quick video demo here

Will be happy to receive your feedbacks.

Cheers :balloon:
Avra

2

Hey all ! :balloon:

A quick update on the above app, there’s now a wrapper, around the speck mol structure in their new release -

(It’s amazing to see how fast Streamlit happenings spreads :tada: )

I had no clue, that this wrapper was written just a day back, here’s my version of streamlit component which I already started to work on meanwhile and could finish today :crazy_face:

pip install st-speckmol==0.0.3
Link to the Repo

So yeah, feel free to use whatever convenient incase interested to work with pretty speck structures.

Cheers
Avra

3

Well done Avra! I think I I’ll use this component frequently :smiley:

4

Thanks @napoles3d !
stmol - the inspiration :wink: :balloon:

5

Really great component! is it possible to visualize trajectories with speck?

6

Hi @aswanthkrishna ,

Thank you for your response :smiley: I’m glad that you liked the component.

So, I tried to test a trajectory file using mdtraj, refer to this latest commit -
:monocle_face: testing trajectory data with speck #4 · avrabyt/Specklit@7982d0c (github.com)

Unfortunately it doesnot work. As far as my understanding goes (correct me if I’m wrong, honestly I’m not an expertise or work extensively in this field) -
Speck recieves a particular format of .xyz and atoms, which seems to be different from the .xyz file when we create using mdtraj trajectory case ( Specklit/script.py at main · avrabyt/Specklit (github.com)). For better understanding please do consider comparing the files

ATM I’m not aware of any workaround, I tried to load the same file in the main Speck app, which also shows error. Probably they are yet to implement this kinda of feature.

cc @napoles3d , since I know you have worked with spec before, are you aware of this issue ?

Best
Avra

7

Excellent example!